butane;2-methylbutane;4-methylphenol

C16H30O — CID 155694307

IUPACbutane;2-methylbutane;4-methylphenol
SMILESCCC(C)C.CCCC.Cc1ccc(O)cc1
InChIInChI=1S/C7H8O.C5H12.C4H10/c1-6-2-4-7(8)5-3-6;1-4-5(2)3;1-3-4-2/h2-5,8H,1H3;5H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyJQBZRUUZWLIUAL-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.56
Rot. Bonds2

About butane;2-methylbutane;4-methylphenol

butane;2-methylbutane;4-methylphenol (PubChem CID 155694307) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is butane;2-methylbutane;4-methylphenol.

Molecular Properties

Compound Namebutane;2-methylbutane;4-methylphenol
PubChem CID155694307
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Namebutane;2-methylbutane;4-methylphenol
SMILESCCC(C)C.CCCC.Cc1ccc(O)cc1
InChIInChI=1S/C7H8O.C5H12.C4H10/c1-6-2-4-7(8)5-3-6;1-4-5(2)3;1-3-4-2/h2-5,8H,1H3;5H,4H2,1-3H3;3-4H2,1-2H3
InChIKeyJQBZRUUZWLIUAL-UHFFFAOYSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methylhexane;4-methylphenol
CID 144980508
butane;3-methylheptane;4-methylphenol
CID 155694275
4-methylphenol;2-methylpropane
CID 91606636
4-methylphenol;pentan-2-ol
CID 159232980
4-methylphenol
CID 70549076
4-[4-(4-methylphenyl)hexan-3-yl]phenol
CID 3847836
4-methylphenol;propan-2-ylphosphane
CID 144779899
butane;4-methylphenol;neodymium
CID 175187001
bis(4-methylphenol);tetrahydrochloride
CID 175346853
4-methylphenol;hydrate
CID 71777661
chromium;bis(4-methylphenol);chloride
CID 172752271
4-[1-(4-methylphenyl)ethyl]phenol
CID 23036862

Frequently Asked Questions

What is the IUPAC name of butane;2-methylbutane;4-methylphenol?
The IUPAC name of butane;2-methylbutane;4-methylphenol (CID 155694307) is butane;2-methylbutane;4-methylphenol.
What is the SMILES notation for butane;2-methylbutane;4-methylphenol?
The canonical SMILES for butane;2-methylbutane;4-methylphenol is CCC(C)C.CCCC.Cc1ccc(O)cc1.
What is the InChIKey of butane;2-methylbutane;4-methylphenol?
The InChIKey is JQBZRUUZWLIUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C5H12.C4H10/c1-6-2-4-7(8)5-3-6;1-4-5(2)3;1-3-4-2/h2-5,8H,1H3;5H,4H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;2-methylbutane;4-methylphenol?
butane;2-methylbutane;4-methylphenol has a molecular weight of 238.41 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-methylbutane;4-methylphenol is sourced from PubChem (CID 155694307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).